path: root/data/training-test-predictions.csv

SMILES,LOAEL_measured_median,LOAEL_predicted,Error,Dataset,Warnings
Oc1ccccc1c1ccccc1,-0.4941128329258674,0.2759098864417198,0.7700227193675873,test-prediction,T
CC(OC(=O)Nc1cccc(c1)Cl)C,-0.36925297501043064,0.8795515700945237,1.2488045451049543,test-prediction,T
OC(=O)COc1nc(F)c(c(c1Cl)N)Cl,-0.2923668466362255,1.3612375903932823,1.6536044370295078,test-prediction,T
COc1cccc(c1C)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,-0.04743064015554219,0.6999415936954239,0.7473722338509661,test-prediction,F
OC(=O)c1nc(Cl)c(c(c1Cl)N)Cl,0.08181233864107436,-0.30896704090256666,0.390779379543641,test-prediction,T
COC(=O)NS(=O)(=O)c1ccc(cc1)N,0.10690988899790645,0.46980690575000544,0.362897016752099,test-prediction,T
[O-][N+](=O)c1cc(Cl)c(c(c1)Cl)N,0.1399076639183564,1.2693536183661573,1.1294459544478008,test-prediction,T
COC(=O)Nc1nc2c([nH]1)cccc2,0.14495892528589976,1.5595446739449064,1.4145857486590065,test-prediction,F
CC(Oc1cccc(c1)NC(=O)c1ccccc1C(F)(F)F)C,0.1903762584868273,1.0624529116021808,0.8720766531153535,test-prediction,T
COCC(N(c1c(C)cccc1CC)C(=O)CCl)C,0.27691392283721084,0.7075834279284275,0.4306695050912167,test-prediction,F
Clc1c(Cl)c([N+](=O)[O-])c(c(c1Cl)Cl)Cl,0.3241850105488455,1.7309597210810816,1.4067747105322361,test-prediction,T
COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,0.34459526699145665,0.994646959091926,0.6500516921004693,test-prediction,F
N#Cc1c[nH]cc1c1cccc2c1OC(O2)(F)F,0.3475367308737387,-0.1386482374651065,0.48618496833884517,test-prediction,T
CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1,0.3629004385826259,1.232625562779278,0.869725124196652,test-prediction,T
CC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)C,0.36853593732630685,0.9898645012726466,0.6213285639463397,test-prediction,F
ClC(SN1C(=O)C2C(C1=O)CC=CC2)(Cl)Cl,0.4823578716048226,1.0357966320213776,0.553438760416555,test-prediction,T
CC(C1(C)N=C(NC1=O)c1nc2ccccc2cc1C(=O)O)C,0.49322784366936995,0.047431317435423205,0.4457965262339467,test-prediction,T
CNC(=O)Oc1cccc2c1cccc2,0.5255214895917043,0.8345132228822015,0.30899173329049723,test-prediction,T
Nc1nc(NC2CC2)nc(n1)N,0.535979488431033,0.7824246337208415,0.24644514528980843,test-prediction,T
OC(=O)COc1ccc(cc1Cl)Cl,0.5520671344078197,1.2929500791210424,0.7408829447132227,test-prediction,F
CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC,0.5918350597992886,2.56100432134318,1.9691692615438914,test-prediction,T
CCN(C(=O)C(Oc1cccc2c1cccc2)C)CC,0.5949156754237579,-0.32865338770538605,0.923569063129144,test-prediction,T
CNC(=O)Oc1ccccc1OC(C)C,0.6305406884193396,1.4071383045723733,0.7765976161530337,test-prediction,T
CC(Nc1nc(NC(C)C)nc(n1)Cl)C,0.6579046622102105,1.223975750939866,0.5660710887296556,test-prediction,T
CCOCN(c1c(C)cccc1CC)C(=O)CCl,0.6687866205177715,0.5670369121662234,0.10174970835154806,test-prediction,F
COC(=O)c1c(Cl)c(Cl)c(c(c1Cl)Cl)C(=O)OC,0.6716023589026847,-0.4471938070180259,1.1187961659207106,test-prediction,T
Clc1ccc(cc1)CN(C(=O)Nc1ccccc1)C1CCCC1,0.6903704997330997,1.1585847083629415,0.46821420862984175,test-prediction,T
ClCCOc1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(n1)OC,0.6934790190863317,0.6501836667689258,0.04329535231740589,test-prediction,F
COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1CCC(F)(F)F,0.6990959232648295,0.7326089718395267,0.03351304857469717,test-prediction,F
O=C1N(OCC1(C)C)Cc1ccccc1Cl,0.7134465170165842,1.0024404423937117,0.2889939253771274,test-prediction,T
CC1N(C(=O)NC2CCCCC2)C(=O)SC1c1ccc(cc1)Cl,0.7637598179628551,1.1481538796302488,0.38439406166739376,test-prediction,T
c1ccc(cc1)Nc1ccccc1,0.7838147697594608,-0.017971056790981745,0.8017858265504426,test-prediction,T
Cc1nc(Nc2ccccc2)nc(c1)C1CC1,0.8012879425395989,0.6837513948960763,0.11753654764352262,test-prediction,T
CCC(Nc1c(cc(cc1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])C,0.8165675546114508,1.1048953348351143,0.28832778022366345,test-prediction,T
ClC(SN1C(=O)c2c(C1=O)cccc2)(Cl)Cl,0.8215974362153047,1.3814637081205254,0.5598662719052208,test-prediction,T
c1scc(n1)c1nc2c([nH]1)cccc2,0.8266097485348047,0.42757553094440715,0.3990342175903976,test-prediction,T
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.8323812299293085,1.4955178080498304,0.6631365781205218,test-prediction,F
CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl,0.8442020296654076,1.3812862611386483,0.5370842314732407,test-prediction,F
CCc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,0.8640764377019816,-0.13295434753424104,0.9970307852362227,test-prediction,T
C#CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C,0.8800878398672254,0.9153733556264829,0.035285515759257535,test-prediction,T
CC(=CC1C(C1(C)C)C(=O)OCc1coc(c1)Cc1ccccc1)C,0.8929820522371902,0.6508368017829963,0.24214525045419388,test-prediction,T
CCOc1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,0.8951787961648487,1.3536464151255507,0.458467618960702,test-prediction,F
COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC,0.9198156615350678,0.4839235885214669,0.4358920730136009,test-prediction,T
Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O,1.0174100489993485,1.2485476482454927,0.2311375992461442,test-prediction,T
O=C1N(c2cc(Cl)cc(c2)Cl)C(=O)C2(C1(C)C2)C,1.0248666645919495,1.306293109598099,0.28142644500614944,test-prediction,T
N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl,1.0360328271872385,1.2324716375593565,0.19643881037211797,test-prediction,T
CCC(=O)Nc1ccc(c(c1)Cl)Cl,1.0375833065542488,0.9116519087740004,0.12593139778024842,test-prediction,T
ClC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)Cl,1.0440453166077193,0.7289610559118157,0.31508426069590356,test-prediction,F
O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,1.070034717984175,0.8470057415142962,0.22302897646987874,test-prediction,T
OC(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,1.0730045445647032,0.9113103480153909,0.16169419654931227,test-prediction,T
OC(=O)C(Oc1ccc(cc1Cl)Cl)C,1.112916569666931,1.057176660428787,0.05573990923814387,test-prediction,F
OC(C(C)(C)C)C(n1cncn1)Oc1ccc(cc1)c1ccccc1,1.130222820427892,0.4857224535766662,0.6445003668512257,test-prediction,T
O=C(N(C)C)Nc1cccc(c1)C(F)(F)F,1.1310207139253916,1.0567651727491572,0.07425554117623445,test-prediction,T
CNC(=O)Oc1cc(C)c(c(c1)C)SC,1.1449627881453102,1.6106909271122813,0.4657281389669712,test-prediction,T
CCNc1nc(NC(C)C)nc(n1)Cl,1.1473611962004826,1.281091144288906,0.1337299480884233,test-prediction,F
CC(NC(=O)N1CC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl)C,1.147770930510307,1.0657847739835482,0.08198615652675878,test-prediction,T
CCOc1ccc(cc1)C(COCc1cccc(c1)Oc1ccccc1)(C)C,1.1649961134920308,0.9608949037408564,0.2041012097511744,test-prediction,T
O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(c(c1)Cl)OC(C(OC(F)(F)F)F)(F)F,1.1715755542485882,1.3357845311490986,0.1642089769005104,test-prediction,F
O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)F,1.1745924772260374,1.198691351920888,0.024098874694850503,test-prediction,T
CCCCN(SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C)CCCC,1.182467683028378,1.7205711734689186,0.5381034904405406,test-prediction,F
COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1Cl,1.204123085861569,0.6428860538656654,0.5612370319959036,test-prediction,F
Clc1ccccc1c1nnc(nn1)c1ccccc1Cl,1.2121139742688225,0.6166215128863648,0.5954924613824577,test-prediction,T
CC(OC(=O)C(c1ccc(cc1)Br)(c1ccc(cc1)Br)O)C,1.2174242750644266,1.320922805060734,0.10349852999630738,test-prediction,T
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,1.2211327542550814,1.6110778577949099,0.3899451035398285,test-prediction,F
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)Cl)C(C)C,1.225205758260884,1.5246491165935192,0.29944335833263525,test-prediction,F
COCN(c1c(CC)cccc1CC)C(=O)CCl,1.2698758559694194,0.5343825969747069,0.7354932589947125,test-prediction,F
C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1,1.2716218656999372,1.7353686339628376,0.4637467682629004,test-prediction,T
CCOC(=O)NCCOc1ccc(cc1)Oc1ccccc1,1.2827069197448362,1.1472875267497904,0.1354193929950458,test-prediction,T
CN(C(=S)SSC(=S)N(C)C)C,1.3202996191280358,1.2715147619364293,0.04878485719160652,test-prediction,T
OC(=O)COc1ccc(cc1C)Cl,1.3619681642499644,1.1778277351178637,0.1841404291321007,test-prediction,F
Clc1ccc(c(c1)Cl)C1(OCCO1)Cn1cncn1,1.4237162949891773,0.9760356991501494,0.44768059583902786,test-prediction,F
Clc1cc(ccc1Oc1ccc(c(c1)C(=O)NS(=O)(=O)C)[N+](=O)[O-])C(F)(F)F,1.4432475594325607,0.7617112924980858,0.6815362669344749,test-prediction,F
CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N,1.4662426584017179,1.0935606058381537,0.3726820525635641,test-prediction,T
ClCC1CN(C(=O)C1Cl)c1cccc(c1)C(F)(F)F,1.5468761176844468,1.069844135049358,0.47703198263508884,test-prediction,T
N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,1.5497336697290072,1.092520197266956,0.45721347246205113,test-prediction,F
C=CC1(C)OC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl,1.5534473004973242,1.0561249350773925,0.4973223654199317,test-prediction,T
CON(C(=O)Nc1ccc(cc1)Br)C,1.5797464954135645,1.749922622595866,0.17017612718230146,test-prediction,F
O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl,1.5893745854018753,0.8541604061509095,0.7352141792509658,test-prediction,F
O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,1.5947226210669956,1.066951733248657,0.5277708878183385,test-prediction,F
CON(C(=O)Nc1ccc(c(c1)Cl)Cl)C,1.6004820295651263,1.7817377681324749,0.18125573856734856,test-prediction,F
OC(=O)COc1nc(Cl)c(cc1Cl)Cl,1.6308806632155042,1.4119105451072405,0.21897011810826372,test-prediction,T
CNC(=O)ON=C(C(=O)N(C)C)SC,1.6507613373118732,1.509096238824911,0.1416650984869623,test-prediction,T
CCOC(=O)C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C,1.6922125433461526,1.443567711354444,0.2486448319917085,test-prediction,F
COP(=S)(SCN1C(=O)c2c(C1=O)cccc2)OC,1.723342922261923,2.230356335448801,0.5070134131868782,test-prediction,T
CCOP(=S)(SCn1c(=O)oc2c1ccc(c2)Cl)OCC,1.730499539157225,2.591864709469313,0.8613651703120877,test-prediction,T
CCN(C(=O)SCc1ccc(cc1)Cl)CC,1.7450328710979002,1.4675858292993829,0.2774470417985173,test-prediction,T
CCOC(=O)c1cn2nc(cc2nc1C)OP(=S)(OCC)OCC,1.750413334955077,1.240900549397756,0.5095127855573209,test-prediction,T
BrC1COC(C1)(Cn1cncn1)c1ccc(cc1Cl)Cl,1.764850463526756,1.3073538771453435,0.45749658638141244,test-prediction,T
CCOP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OCC,1.7666484723467257,2.0728463034111493,0.30619783106442355,test-prediction,T
N#Cc1c(Cl)cccc1Cl,1.7840159290380728,0.9597300259798676,0.8242859030582053,test-prediction,T
CCOP(=S)(Oc1cc(C)nc(n1)C(C)C)OCC,1.7843888703871507,2.03735602417734,0.2529671537901894,test-prediction,T
Fc1ccc(cc1)[Si](c1ccc(cc1)F)(Cn1cncn1)C,1.7998885403761986,1.859478314904103,0.05958977452790437,test-prediction,T
N#Cc1c(Cl)c(C#N)c(c(c1Cl)Cl)Cl,1.8226655444942998,2.110117823201646,0.28745227870734635,test-prediction,T
O=S1OCC2C(CO1)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,1.910554141726166,3.4779342855807385,1.5673801438545725,test-prediction,T
COP(=S)(Oc1ccc(c(c1)C)[N+](=O)[O-])OC,1.9296681814287735,2.375254873797596,0.44558669236882253,test-prediction,T
CNC(=O)Oc1cccc2c1OC(C2)(C)C,1.9613055593086137,1.1634620368177584,0.7978435224908553,test-prediction,T
CCCSP(=O)(SCCC)OCC,1.997013659143215,2.692429174044724,0.6954155149015091,test-prediction,T
COP(=O)(OC=C(Cl)Cl)OC,1.997268865188937,1.968033529086548,0.02923533610238893,test-prediction,T
CCCCOC(=O)C(Oc1ccc(cc1)Oc1ccc(cn1)C(F)(F)F)C,2.0557292560677216,1.889943003108931,0.16578625295879057,test-prediction,T
CCN(c1nc(cc(n1)C)OP(=S)(OC)OC)CC,2.086832774211438,2.2044683711891335,0.11763559697769566,test-prediction,T
COP(=S)(SCn1nnc2c(c1=O)cccc2)OC,2.119602942245447,2.0437217836982895,0.07588115854715749,test-prediction,T
Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,2.1221450940410347,1.3204858374336115,0.8016592566074232,test-prediction,T
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Br)Br,2.138294674164148,1.409883915227364,0.7284107589367843,test-prediction,F
COC(=O)N(C(=O)N1COC2(C(=N1)c1ccc(cc1C2)Cl)C(=O)OC)c1ccc(cc1)OC(F)(F)F,2.1661965219008414,2.3408051631901974,0.17460864128935594,test-prediction,T
OC(C(Cl)(Cl)Cl)(c1ccc(cc1)Cl)c1ccc(cc1)Cl,2.170831362029858,1.3397903052984275,0.8310410567314304,test-prediction,T
CC(Cc1ccc(cc1)C(C)(C)C)CN1CC(C)OC(C1)C,2.2516879065790425,0.7271611931101468,1.5245267134688958,test-prediction,T
COP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OC,2.2700099715097792,1.8814590299133325,0.38855094159644676,test-prediction,T
CCOP(=O)(Oc1ccc(c(c1)C)SC)NC(C)C,2.305860052357369,1.7928412068868238,0.5130188454705453,test-prediction,T
CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,2.30671720992754,3.2531860214375015,0.9464688115099613,test-prediction,F
COc1sc(=O)n(n1)CSP(=S)(OC)OC,2.3299703776416365,2.4589022475263778,0.12893186988474126,test-prediction,T
CCOP(=S)(Oc1ncn(n1)c1ccccc1)OCC,2.3820356307764845,1.914067866685602,0.4679677640908826,test-prediction,T
CCOP(=S)(Oc1ccc2c(c1)oc(=O)c(c2C)Cl)OCC,2.4732602189766197,2.2841356764907514,0.1891245424858683,test-prediction,T
CSc1ccc(cc1C)OP(=S)(OC)OC,2.689282029336228,2.141253678697386,0.5480283506388419,test-prediction,T
CNC(=O)CSP(=S)(OC)OC,2.962374330085281,2.2916750697118213,0.6706992603734596,test-prediction,T
CCOP(=O)(SC(CC)C)SC(CC)C,3.0598482394569304,2.3718660655737662,0.6879821738831642,test-prediction,T
CCSCSP(=S)(OCC)OCC,3.211485180279816,3.313057628833817,0.10157244855400105,test-prediction,F
OC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C,3.558351987474352,1.5867067050210915,1.9716452824532607,test-prediction,T
CCOP(=S)(SCSC(C)(C)C)OCC,3.5709705331517814,2.590966880678833,0.9800036524729485,test-prediction,F